Charge transfer and polymer phases in AC60 (A=K, Rb, Cs) fullerides

Alexander V. Nikolaev, Kosmas Prassides, Karl H. Michel

研究成果: Article査読

12 被引用数 (Scopus)

抄録

Starting from a microscopic model of interactions in A + C-60 crystals, where A+ is an alkali metal ion and C-60 the molecular ion, we present a theory of the phase transitions from the orientationally disordered Fm3m structure to polymer and dimer phases. The electronic charge transfer is accounted for by the t1u molecular orbitals of C-60. The resulting Coulomb interactions between neighboring C-60 and between C-60 and the sublattice of alkali metal ions lead to new orientation dependent potentials which have to be added to the intermolecular pair potential and to the crystal field. By studying the orientation dependence of the crystal field and the molecular field, we find that, in comparison with the phase transition Fm3m→Pa3 known from C60-fullerite, additional channels to a Pmnn structure with subsequent polymerization and dimerization are opened. We study the symmetry of the low temperature phases and compare with experimental results. The present work comprises an extension of the formalism of rotator functions to molecular orbitals.

本文言語English
ページ(範囲)4912-4923
ページ数12
ジャーナルJournal of Chemical Physics
108
12
DOI
出版ステータスPublished - 1998 3月 22
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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